4-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one

Details

• Internal ID: 3930237a-22c9-4f38-bbd5-4338d934599c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1O)C(C)C
• SMILES (Isomeric): CC1=CC(=O)[C@H](C[C@@H]1O)C(C)C
• InChI: InChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8-9,11H,5H2,1-3H3/t8-,9+/m1/s1
• InChI Key: HEJGMQATUPGCRD-BDAKNGLRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.10

Synonyms

• 2-Cyclohexen-1-one, 4-hydroxy-3-methyl-6-(1-methylethyl)-, trans-
• HEJGMQATUPGCRD-BDAKNGLRSA-N
• 4-hydroxy-3-methyl-6-(1-methylethyl)-trans-2-cyclohexene-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.42%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.23%	97.25%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.25%	100.00%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 91701091
• LOTUS: LTS0079421
• wikiData: Q105026847